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MMsINC code: MMs03001908

Type: Ionized
Formula: C₁₈H₂₇N₂O₅S-

SMILES:

S(=O)(=O)(NC(CCC(=O)[O-])C(=O)N(CCC)CCC)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O5S/c1-4-12-20(13-5-2)18(23)16(10-11-17(21)22)19-26(24,25)15-8-6-14(3)7-9-15/h6-9,16,19H,4-5,10-13H2,1-3H3,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5943 kcal/mol

Physical Properties
Molecular Weight: 383.489 g/mol	logS: -3.1613	SlogP: 0.82062	Reactive groups: 0

Topological Properties
Globularity: 0.169309	Sterimol/B1: 3.81177	Sterimol/B2: 3.97006	Sterimol/B3: 6.40544
Sterimol/B4: 7.82013	Sterimol/L: 16.9334

Surface and Volume Properties
Accessible surface: 650.531	Positive charged surface: 376.469	Negative charged surface: 274.062	Volume: 366.875
Hydrophobic surface: 429.071	Hydrophilic surface: 221.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03001907
PUBCHEM-ZINC03152043